1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea

C16H26N2O3 — CID 111174535

IUPAC1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea
SMILESCC(CO)NC(=O)NCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H26N2O3/c1-12(11-19)18-15(20)17-8-9-21-14-7-5-6-13(10-14)16(2,3)4/h5-7,10,12,19H,8-9,11H2,1-4H3,(H2,17,18,20)
InChIKeyGWXQQOCJYDEMCO-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.04
Rot. Bonds6

About 1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea

1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea (PubChem CID 111174535) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea
PubChem CID111174535
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea
SMILESCC(CO)NC(=O)NCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C16H26N2O3/c1-12(11-19)18-15(20)17-8-9-21-14-7-5-6-13(10-14)16(2,3)4/h5-7,10,12,19H,8-9,11H2,1-4H3,(H2,17,18,20)
InChIKeyGWXQQOCJYDEMCO-UHFFFAOYSA-N
XLogP2.04
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-propan-2-yloxyphenyl)urea
CID 112972774
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
1-[2-(3-tert-butylphenoxy)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 112972702
1-[2-(3-tert-butylphenoxy)ethyl]-3-(4-ethylphenyl)urea
CID 112972756
1-[2-(3-tert-butylphenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112972688
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972760
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,4-difluorophenyl)urea
CID 112972799
1-[2-(3-tert-butylphenoxy)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 112972777
1-[2-(3-tert-butylphenoxy)ethyl]-3-(2,5-dimethoxyphenyl)urea
CID 112972775
1-(3-tert-butylphenoxy)-4-methylpentan-3-one
CID 39351110
N-[2-(3-tert-butylphenoxy)ethyl]cyclohexanecarboxamide
CID 113100423

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea?
The IUPAC name of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea (CID 111174535) is 1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea.
What is the SMILES notation for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea?
The canonical SMILES for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea is CC(CO)NC(=O)NCCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea?
The InChIKey is GWXQQOCJYDEMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(11-19)18-15(20)17-8-9-21-14-7-5-6-13(10-14)16(2,3)4/h5-7,10,12,19H,8-9,11H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea?
1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea has a molecular weight of 294.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-tert-butylphenoxy)ethyl]-3-(1-hydroxypropan-2-yl)urea is sourced from PubChem (CID 111174535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).